N'-propan-2-yl-N'-pyrimidin-2-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide

C25H18Cl3F7N4O — CID 135341383

IUPACN'-propan-2-yl-N'-pyrimidin-2-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
SMILESCC(C)N(NC(=O)c1ccc(C(F)=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)c1ncccn1
InChIInChI=1S/C25H18Cl3F7N4O/c1-12(2)39(23-36-6-3-7-37-23)38-22(40)15-5-4-13(8-17(15)25(33,34)35)20(29)11-16(24(30,31)32)14-9-18(26)21(28)19(27)10-14/h3-12,16H,1-2H3,(H,38,40)
InChIKeyGJUBPZZTQAIVDU-UHFFFAOYSA-N
MW629.79 g/mol
LogP8.67
Rot. Bonds7

About N'-propan-2-yl-N'-pyrimidin-2-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide

N'-propan-2-yl-N'-pyrimidin-2-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide (PubChem CID 135341383) has the molecular formula C25H18Cl3F7N4O and a molecular weight of 629.79 g/mol. Its IUPAC name is N'-propan-2-yl-N'-pyrimidin-2-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide.

Molecular Properties

Compound NameN'-propan-2-yl-N'-pyrimidin-2-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
PubChem CID135341383
Molecular FormulaC25H18Cl3F7N4O
Molecular Weight629.79 g/mol
Exact Mass628.04
IUPAC NameN'-propan-2-yl-N'-pyrimidin-2-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
SMILESCC(C)N(NC(=O)c1ccc(C(F)=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)c1ncccn1
InChIInChI=1S/C25H18Cl3F7N4O/c1-12(2)39(23-36-6-3-7-37-23)38-22(40)15-5-4-13(8-17(15)25(33,34)35)20(29)11-16(24(30,31)32)14-9-18(26)21(28)19(27)10-14/h3-12,16H,1-2H3,(H,38,40)
InChIKeyGJUBPZZTQAIVDU-UHFFFAOYSA-N
XLogP8.67
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.79
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-propan-2-yl-N'-pyrimidin-2-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide?
The IUPAC name of N'-propan-2-yl-N'-pyrimidin-2-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide (CID 135341383) is N'-propan-2-yl-N'-pyrimidin-2-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide.
What is the SMILES notation for N'-propan-2-yl-N'-pyrimidin-2-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide?
The canonical SMILES for N'-propan-2-yl-N'-pyrimidin-2-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide is CC(C)N(NC(=O)c1ccc(C(F)=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)c1ncccn1.
What is the InChIKey of N'-propan-2-yl-N'-pyrimidin-2-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide?
The InChIKey is GJUBPZZTQAIVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl3F7N4O/c1-12(2)39(23-36-6-3-7-37-23)38-22(40)15-5-4-13(8-17(15)25(33,34)35)20(29)11-16(24(30,31)32)14-9-18(26)21(28)19(27)10-14/h3-12,16H,1-2H3,(H,38,40).
What are the key properties of N'-propan-2-yl-N'-pyrimidin-2-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide?
N'-propan-2-yl-N'-pyrimidin-2-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide has a molecular weight of 629.79 g/mol, XLogP of 8.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-propan-2-yl-N'-pyrimidin-2-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide is sourced from PubChem (CID 135341383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).